MMsINC Database Search


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MMsINC code: MMs02287131

Type: Neutral
Formula: C₂₂H₂₀O

SMILES:

O=C(CC(c1ccccc1C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H20O/c1-17-10-8-9-15-20(17)21(18-11-4-2-5-12-18)16-22(23)19-13-6-3-7-14-19/h2-15,21H,16H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2689 kcal/mol

Physical Properties
Molecular Weight: 300.401 g/mol	logS: -5.51746	SlogP: 5.39992	Reactive groups: 0

Topological Properties
Globularity: 0.208728	Sterimol/B1: 1.99183	Sterimol/B2: 3.43409	Sterimol/B3: 6.80948
Sterimol/B4: 7.50991	Sterimol/L: 14.4631

Surface and Volume Properties
Accessible surface: 554.476	Positive charged surface: 305.715	Negative charged surface: 248.761	Volume: 319.375
Hydrophobic surface: 542.323	Hydrophilic surface: 12.153

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.